170
  Mrv1652305271900202D          

 13 14  0  0  0  0            999 V2000
    3.0786   -1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5303   -0.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5303    0.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2777   -0.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2777    0.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2704

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC(=O)C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3

> <INCHI_KEY>
MJVAVZPDRWSRRC-UHFFFAOYSA-N

> <FORMULA>
C11H8O2

> <MOLECULAR_WEIGHT>
172.18

> <EXACT_MASS>
172.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
17.637158614910383

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-1,4-dihydronaphthalene-1,4-dione

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
1.88986844

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.936644003276722

> <JCHEM_PKA_STRONGEST_BASIC>
-7.157932075900291

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
50.5403

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
menadione

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2704

> <NAME>
Menadione

> <CAS>
58-27-5

> <SYNONYMS>
2-Methyl-1,4-naftochinon; 2-Methyl-1,4-naphthalendione; 2-Methyl-1,4-naphthalenedione; 2-Methyl-1,4-naphthochinon; 2-Methyl-1,4-naphthodione; 2-Methyl-1,4-naphthoquinone; 2-Methylnaphthoquinone; 3-Methyl-1,4-naphthoquinone; Aquakay; Aquinone; Hemodal; Juva-K; K-Thrombyl; K-Vitan; Kaergona; Kanone; Kappaxan; Kappaxin; Karcon; Kareon; Kativ-G; Kayklot; Kaykot; Kaynone; Kayquinone; Kipca; Kipca-Oil Soluble; Klottone; Koaxin; Kolklot; Menadion; Menaphthene; Menaphthon; Menaphthone; Menaphtone; Menaquinone; Menaquinone O; Mitenon; Mitenone; MNQ; Panosine; Prokayvit; Synkavite; Synkay; Thyloquinone; Vitamin K0; Vitamin K2; Vitamin K3; Vitamin K3: 1,4-Dihydro-1,4-dioxo-2-methylnaphthalene

> <TYPES>
Organic Compound; Ester; Drug; Food Toxin; Dietary Supplement; Micronutrient; Vitamin; Antifibrinolytic Agent; Metabolite; Nutraceutical; Synthetic Compound; Supplement

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